(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol

C37H38FN7O3S — CID 118523929

IUPAC(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C[C@H](C)O)CC5)nc4)cnc32)cc1
InChIInChI=1S/C37H38FN7O3S/c1-25-7-10-32(11-8-25)49(47,48)45-24-35(34-21-41-44(27(34)3)23-28-5-4-6-31(38)17-28)33-18-30(20-40-37(33)45)29-9-12-36(39-19-29)43-15-13-42(14-16-43)22-26(2)46/h4-12,17-21,24,26,46H,13-16,22-23H2,1-3H3/t26-/m0/s1
InChIKeyRWDRNIVJXZUZSR-SANMLTNESA-N
MW679.82 g/mol
LogP5.51
Rot. Bonds9

About (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol

(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol (PubChem CID 118523929) has the molecular formula C37H38FN7O3S and a molecular weight of 679.82 g/mol. Its IUPAC name is (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol
PubChem CID118523929
Molecular FormulaC37H38FN7O3S
Molecular Weight679.82 g/mol
Exact Mass679.27
IUPAC Name(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C[C@H](C)O)CC5)nc4)cnc32)cc1
InChIInChI=1S/C37H38FN7O3S/c1-25-7-10-32(11-8-25)49(47,48)45-24-35(34-21-41-44(27(34)3)23-28-5-4-6-31(38)17-28)33-18-30(20-40-37(33)45)29-9-12-36(39-19-29)43-15-13-42(14-16-43)22-26(2)46/h4-12,17-21,24,26,46H,13-16,22-23H2,1-3H3/t26-/m0/s1
InChIKeyRWDRNIVJXZUZSR-SANMLTNESA-N
XLogP5.51
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol (CID 118523929) is (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C[C@H](C)O)CC5)nc4)cnc32)cc1.
What is the InChIKey of (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The InChIKey is RWDRNIVJXZUZSR-SANMLTNESA-N. The full InChI is InChI=1S/C37H38FN7O3S/c1-25-7-10-32(11-8-25)49(47,48)45-24-35(34-21-41-44(27(34)3)23-28-5-4-6-31(38)17-28)33-18-30(20-40-37(33)45)29-9-12-36(39-19-29)43-15-13-42(14-16-43)22-26(2)46/h4-12,17-21,24,26,46H,13-16,22-23H2,1-3H3/t26-/m0/s1.
What are the key properties of (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol?
(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol has a molecular weight of 679.82 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 118523929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).